EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
UNII	MA1C9KHK69
EPA CompTox	DTXSID1068489

Keyword(s):

Surfactants

Molecule Category

Free-form

UNII

MA1C9KHK69

EPA CompTox

DTXSID1068489


InChI Key	IIMOXQJFSQSOMN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O
InChI	InChI=1S/C20H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23/h15-18H,2-14H2,1H3,(H,21,22,23)

InChI Key

IIMOXQJFSQSOMN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C20H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23/h15-18H,2-14H2,1H3,(H,21,22,23)

Property Name	Value
Molecular Formula	C20H34O3S1
Molecular Weight	354.22
AlogP	6.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	54.37
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H34O3S1

Molecular Weight

354.22

AlogP

6.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

54.37

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	47377-16-2
NORMAN SUSDAT
FDA SRS	MA1C9KHK69
PubChem	34219
ChemSpider	31532.0

Resources

Reference

CAS NUMBER

47377-16-2

NORMAN SUSDAT

FDA SRS

MA1C9KHK69

PubChem

34219

ChemSpider

31532.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-TETRADECYLBENZENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References